1-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-3-(benzenesulfonyl)propan-1-one

• ChemBase ID: 635517
• Molecular Formular: C18H23NO3S
• Molecular Mass: 333.44512
• Monoisotopic Mass: 333.1398646
• SMILES: S(=O)(=O)(CCC(=O)N1C[C@H]2[C@@H](C1)CC=C(C2)C)c1ccccc1
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C18H23NO3S/c1-14-7-8-15-12-19(13-16(15)11-14)18(20)9-10-23(21,22)17-5-3-2-4-6-17/h2-7,15-16H,8-13H2,1H3/t15-,16+/m1/s1
• InChIKey: BRPUFZFMZABOFM-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-3-(benzenesulfonyl)propan-1-one
• IUPAC Traditional name: 1-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-(benzenesulfonyl)propan-1-one
• Synonyms: (3aR*,7aS*)-5-methyl-2-[3-(phenylsulfonyl)propanoyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.459623
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7637432
• LogD (pH = 7.4): 1.7637433
• Log P: 1.7637433
• Molar Refractivity: 91.6608 cm^3
• Polarizability: 36.073986 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.85
• LOG S: -4.07
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 4